TITL LiMn2O4-Imma-conv -0.0043 287.448784 -3.11129793E+004 0 0  28 (Imma) n - 1
REM
REM Run started: Mon, 03 Apr 2023 04:04:50 +0100 in
REM CASTEP 21.11| from code version 7d4405a8a+ HEAD Sat Nov 27 13:38:33 2021 +0000
REM Functional PBE for solids (2008) Relativity Koelling-Harmon Dispersion off
REM Cut-off 900.0000 eV Grid scale 2.0000 Gmax 46.1085 1/A FBSC none
REM MP grid 4 4 3 Offset 0.000 0.000 0.000 No. kpts 8 Spacing 0.05
REM Total runtime: 960.94 s
REM Overall efficiency: 81 %
REM
REM
REM ## AIRSS Version 0.9.3 July 2022 commit v0.9.3-15-g857f5392bdb2fb114d
REM
REM
REM COMMAND_LINE
REM
REM
REM O C19
REM O 2|1.1|17|20|23|20:21(qc=8)
REM Mn C19
REM Mn 3|1.8|1.8|0.6|12|14|16|30U:40:31:32(qc=7)
REM Li C19
REM Li 1|1.0|14|16|18|10U:20(qc=7)
REM  Mn d: 3.90
REM
CELL 1.54180    5.71878    5.76216    8.72311   90.00000   90.00000   90.00000
LATT -1
SFAC Li O  Mn
Li     1 -0.0000000000000  0.2500000000000  0.1118080000000 1.0  -0.01
Li     1  0.5000000000000  0.7500000000000  0.6118080000000 1.0  -0.01
Li     1 -0.0000000000000  0.7500000000000 -0.1118080000000 1.0  -0.01
Li     1  0.5000000000000  1.2500000000000  0.3881920000000 1.0  -0.01
O      2 -0.0000000000000  0.0291620000000  0.7529840000000 1.0  -0.04
O      2  0.5000000000000  0.5291620000000  1.2529840000000 1.0  -0.04
O      2 -0.0000000000000  0.4708380000000  0.7529840000000 1.0  -0.04
O      2  0.5000000000000  0.9708380000000  1.2529840000000 1.0  -0.04
O      2 -0.0000000000000  0.5291620000000 -0.7529840000000 1.0  -0.04
O      2  0.5000000000000  1.0291620000000 -0.2529840000000 1.0  -0.04
O      2 -0.0000000000000 -0.0291620000000 -0.7529840000000 1.0  -0.04
O      2  0.5000000000000  0.4708380000000 -0.2529840000000 1.0  -0.04
O      2  0.2261230000000  0.2500000000000  0.5282620000000 1.0  -0.17
O      2  0.7261230000000  0.7500000000000  1.0282620000000 1.0  -0.17
O      2 -0.2261230000000  0.2500000000000  0.5282620000000 1.0  -0.17
O      2  0.2738770000000  0.7500000000000  1.0282620000000 1.0  -0.17
O      2 -0.2261230000000  0.7500000000000 -0.5282620000000 1.0  -0.17
O      2  0.2738770000000  1.2500000000000 -0.0282620000000 1.0  -0.17
O      2  0.2261230000000 -0.2500000000000 -0.5282620000000 1.0  -0.17
O      2  0.7261230000000  0.2500000000000 -0.0282620000000 1.0  -0.17
Mn     3 -0.0000000000000  0.0000000000000  0.5000000000000 1.0   4.12
Mn     3  0.5000000000000  0.5000000000000  1.0000000000000 1.0   4.12
Mn     3 -0.0000000000000  0.5000000000000  0.5000000000000 1.0   4.12
Mn     3  0.5000000000000  1.0000000000000  1.0000000000000 1.0   4.12
Mn     3  0.2500000000000  0.2500000000000  0.7500000000000 1.0   3.31
Mn     3 -0.2500000000000  0.2500000000000  0.7500000000000 1.0   3.31
Mn     3 -0.2500000000000  0.7500000000000 -0.7500000000000 1.0   3.31
Mn     3  0.2500000000000 -0.2500000000000 -0.7500000000000 1.0   3.31
END

REM file contents copied from https://github.com/materialsproject/pymatgen/issues/2938
